(Q104390233)

English

6-[9-[1-formyl-(Z)-ethylidene]-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-(5S,6S)-spiro[4.5]dec-2-yl]-2-(4-methyl-3-pentenyl)-(2Z,4E)-2,4,6-heptatrienyl acetate

chemical compound

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instance of

type of chemical entity

0 references

subclass of

[6-[4,10-Dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-2-(4-methylpent-3-enyl)hepta-2,4,6-trienyl] acetate

1 reference

based on heuristic

inferred from SMILES

mass

528.345089256 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(2Z,4E)-6-[(3R,4R,5S,6R,7Z,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-2-(4-methylpent-3-enyl)hepta-2,4,6-trienyl] acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(2Z,4E)-6-[(3R,4S,5S,6R,7Z,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-2-(4-methylpent-3-enyl)hepta-2,4,6-trienyl] acetate

1 reference

based on heuristic

inferred from InChI

[(2Z,4E)-6-[(3S,4S,5S,6R,7Z,10S)-4,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-3-yl]-2-(4-methylpent-3-enyl)hepta-2,4,6-trienyl] acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₂H₄₈O₆

0 references

canonical SMILES

O=CC(=C1CCC(O)(C)C2(CCC(C(=C)C=CC=C(COC(=O)C)CCC=C(C)C)C2O)C1CCCO)C

0 references

isomeric SMILES

C=C(/C=C/C=C(/CCC=C(C)C)COC(C)=O)[C@@H]1CC[C@]2([C@H](CCCO)/C(=C(/C)C=O)CC[C@]2(C)O)[C@@H]1O

0 references

found in taxon

Iris x germanica

2 references

stated in

Localization of iridals in Iris germanica rhizomes

stated in

Cytotoxicity of iridals, triterpenoids from Iris, on human tumor cell lines A2780 and K562.

Iris cristata

1 reference

stated in

Isolation and structure determination of three epoxidized iridals from Iris cristata

Identifiers

InChI

InChI=1S/C32H48O6/c1-22(2)10-7-12-26(21-38-25(5)35)13-8-11-23(3)28-16-18-32(30(28)36)29(14-9-19-33)27(24(4)20-34)15-17-31(32,6)37/h8,10-11,13,20,28-30,33,36-37H,3,7,9,12,14-19,21H2,1-2,4-6H3/b11-8+,26-13-,27-24-/t28-,29+,30+,31-,32-/m0/s1

0 references

InChIKey

KPFIRSWIEJGVNZ-DDKMFYJYSA-N

0 references

1 reference

17 September 2022

inferred from InChIKey

1 reference

NMRShiftDB structure ID

20174948

1 reference

matched by identifier from

InChIKey

KPFIRSWIEJGVNZ-DDKMFYJYSA-N

(Q104390233)

6-[9-[1-formyl-(Z)-ethylidene]-1,6-dihydroxy-10-(3-hydroxypropyl)-6-methyl-(5S,6S)-spiro[4.5]dec-2-yl]-2-(4-methyl-3-pentenyl)-(2Z,4E)-2,4,6-heptatrienyl acetate

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